#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/68/2216847.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2216847_Fobs loop_ _publ_author_name 'Zhu, Dong-Xia' 'Sun, Wei' 'Yang, Gui-Fu' 'Ng, Seik Weng' _publ_section_title ; rac-Bis{[1-(9,9-dioxo-10H-phenothiazin-10-yl)-2-propyl]dimethylammonium} terephthalate trihydrate ; _journal_coeditor_code XU2369 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4830 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.793 _cell_angle_gamma 90.000 _cell_length_a 23.3093 _cell_length_b 7.2258 _cell_length_c 25.3152 _exptl_crystal_F_000 1808.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file xu2369Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 395.65 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 41464.88 37016.29 707.56 o 4 0 0 13096.40 13669.06 271.54 o 6 0 0 9746.60 9778.59 246.30 o 8 0 0 1882.82 1964.13 71.95 o 10 0 0 3074.82 3054.72 98.30 o 12 0 0 2642.88 2616.09 96.56 o 14 0 0 1811.99 1546.56 63.54 o 16 0 0 872.15 863.15 49.16 o 18 0 0 167.56 197.49 41.15 o 20 0 0 1138.79 1119.73 63.37 o 22 0 0 1580.61 1692.02 79.69 o 24 0 0 125.92 71.60 43.66 o 26 0 0 26.53 47.97 41.29 o 28 0 0 47.26 -2.64 30.17 o 30 0 0 19.33 20.30 44.07 o 1 1 0 49359.00 47911.70 631.96 o 3 1 0 45.56 58.27 9.03 o 5 1 0 24141.33 24081.04 272.60 o 7 1 0 1825.66 1803.33 39.19 o 9 1 0 8709.61 8264.25 117.39 o 11 1 0 2552.24 2298.90 46.70 o 13 1 0 149.84 178.34 18.38 o 15 1 0 639.79 782.99 32.50 o 17 1 0 5.15 17.17 13.69 o 19 1 0 469.12 437.46 30.10 o 21 1 0 1215.89 1168.13 47.41 o 23 1 0 2.40 27.97 18.76 o 25 1 0 8.09 33.38 25.15 o 27 1 0 1.49 37.54 29.78 o 29 1 0 36.52 1.28 26.25 o 0 2 0 43544.86 41771.05 564.88 o 2 2 0 631.68 690.93 23.53 o 4 2 0 9116.77 9427.58 109.42 o 6 2 0 6102.81 5396.57 101.63 o 8 2 0 102.70 250.59 18.35 o 10 2 0 186.78 199.19 18.43 o 12 2 0 1509.18 1579.14 46.97 o 14 2 0 115.25 98.89 17.68 o 16 2 0 801.12 900.89 36.99 o 18 2 0 2190.99 2110.15 57.43 o 20 2 0 646.24 696.54 38.46 o 22 2 0 288.70 387.43 39.35 o 24 2 0 6.41 -14.65 18.96 o 26 2 0 3.72 20.24 26.19 o 28 2 0 9.37 27.05 27.39 o 1 3 0 9814.74 10384.03 125.19 o 3 3 0 4428.81 4842.95 83.78 o 5 3 0 0.74 -3.63 8.63 o 7 3 0 5565.28 5629.58 96.31 o 9 3 0 18560.20 19268.99 248.43 o 11 3 0 1212.63 1206.65 42.40 o 13 3 0 7.57 26.39 13.06 o 15 3 0 1335.96 1282.98 48.66 o 17 3 0 2492.27 2612.32 73.69 o 19 3 0 293.61 384.87 45.39 o 21 3 0 319.60 314.36 35.82 o 23 3 0 1169.23 1286.90 96.78 o 25 3 0 5.15 -19.93 23.79 o 27 3 0 5.08 -10.81 23.37 o 0 4 0 1444.86 1601.44 59.13 o 2 4 0 1952.86 1866.19 48.12 o 4 4 0 1409.01 1381.65 46.16 o 6 4 0 37.98 37.44 12.52 o 8 4 0 722.18 716.15 35.93 o 10 4 0 2782.08 2723.08 88.30 o 12 4 0 5838.52 5632.08 111.12 o 14 4 0 1765.87 1768.18 59.60 o 16 4 0 1009.11 991.89 48.83 o 18 4 0 109.17 116.99 24.00 o 20 4 0 34.16 17.78 17.86 o 22 4 0 22.74 21.58 18.23 o 24 4 0 215.64 145.36 31.39 o 26 4 0 104.53 137.78 61.73 o 1 5 0 75.49 40.63 12.62 o 3 5 0 785.75 803.36 41.17 o 5 5 0 3167.07 3023.36 77.71 o 7 5 0 452.23 524.14 35.75 o 9 5 0 2638.67 2466.20 71.04 o 11 5 0 595.05 650.27 60.43 o 13 5 0 121.52 137.51 22.37 o 15 5 0 68.30 77.84 21.31 o 17 5 0 573.42 700.12 47.03 o 19 5 0 278.44 358.22 38.82 o 21 5 0 71.25 78.00 46.02 o 23 5 0 3.06 -8.87 26.79 o 25 5 0 82.00 142.28 43.51 o 0 6 0 8789.95 9406.26 254.30 o 2 6 0 78.39 52.29 32.05 o 4 6 0 163.75 168.59 26.35 o 6 6 0 938.14 907.01 43.20 o 8 6 0 642.84 550.84 40.74 o 10 6 0 1394.22 1299.63 58.64 o 12 6 0 881.98 728.74 47.64 o 14 6 0 40.42 53.34 19.90 o 16 6 0 103.28 90.28 25.06 o 18 6 0 46.05 117.76 50.75 o 20 6 0 73.66 39.21 50.05 o 22 6 0 127.44 101.50 65.35 o 1 7 0 788.33 741.99 50.51 o 3 7 0 0.71 4.86 17.78 o 5 7 0 830.85 783.19 51.63 o 7 7 0 272.82 270.24 35.20 o 9 7 0 879.07 925.76 78.63 o 11 7 0 291.60 331.45 38.64 o 13 7 0 0.12 -20.60 36.15 o 15 7 0 42.70 52.52 31.48 o 17 7 0 0.41 -28.92 34.76 o 19 7 0 62.85 25.17 52.28 o 0 8 0 1085.80 1386.89 127.64 o 2 8 0 47.46 43.26 24.16 o 4 8 0 553.00 458.17 47.35 o 6 8 0 47.06 37.68 22.92 o 8 8 0 91.00 60.40 31.15 o 10 8 0 154.29 166.10 80.02 o 12 8 0 235.31 298.26 54.80 o 14 8 0 26.80 -8.76 31.10 o 1 9 0 12.61 13.47 33.48 o 3 9 0 4.16 35.26 36.23 o 5 9 0 244.15 151.13 66.60 o 7 9 0 134.23 114.15 63.96 o -29 1 1 30.33 18.53 33.10 o -27 1 1 11.00 -9.83 26.00 o -25 1 1 306.51 190.10 37.02 o -23 1 1 405.98 356.04 47.42 o -21 1 1 86.64 91.47 21.93 o -19 1 1 79.11 85.45 17.48 o -17 1 1 257.23 225.37 22.04 o -15 1 1 0.06 18.80 10.48 o -13 1 1 8.68 8.50 9.35 o -11 1 1 74.94 100.08 12.37 o -9 1 1 669.85 712.47 22.86 o -7 1 1 9907.93 9643.19 125.69 o -5 1 1 458.22 470.91 17.89 o -3 1 1 610.68 538.13 16.36 o -1 1 1 12747.25 13063.30 184.68 o 1 1 1 35853.82 33128.35 443.25 o 3 1 1 119.28 64.53 11.75 o 5 1 1 55808.77 54690.96 592.44 o 7 1 1 391.60 404.51 21.39 o 9 1 1 103.26 91.02 13.02 o 11 1 1 192.60 237.59 19.90 o 13 1 1 609.08 827.64 30.96 o 15 1 1 2057.84 1936.61 71.08 o 17 1 1 143.30 162.89 19.92 o 19 1 1 82.31 130.75 21.19 o 21 1 1 9.39 -4.92 13.93 o 23 1 1 0.12 -2.73 13.58 o 25 1 1 65.32 65.85 29.79 o 27 1 1 196.94 263.37 127.64 o 29 1 1 0.79 25.28 34.83 o -28 2 1 82.94 103.12 40.11 o -26 2 1 238.05 202.13 44.56 o -24 2 1 18.21 53.09 27.66 o -22 2 1 7.52 -3.39 16.13 o -20 2 1 243.87 294.18 28.02 o -18 2 1 250.38 220.42 23.07 o -16 2 1 1420.00 1318.17 61.60 o -14 2 1 212.76 205.62 18.96 o -12 2 1 3330.40 3465.15 72.38 o -10 2 1 157.04 187.07 17.84 o -8 2 1 2709.17 2934.20 58.65 o -6 2 1 5642.93 6059.15 91.62 o -4 2 1 7575.00 7915.90 109.37 o -2 2 1 12356.31 13000.31 161.80 o 0 2 1 23486.52 23098.28 230.79 o 2 2 1 60.75 43.15 8.09 o 4 2 1 26200.82 23994.83 1262.45 o 6 2 1 13497.61 13250.98 169.64 o 8 2 1 87.03 76.77 12.24 o 10 2 1 2423.08 2608.91 58.73 o 12 2 1 1559.35 1559.97 63.48 o 14 2 1 18.82 54.98 15.26 o 16 2 1 13.46 -1.03 10.82 o 18 2 1 120.21 111.73 18.85 o 20 2 1 7.40 -6.16 12.38 o 22 2 1 189.02 187.07 25.89 o 24 2 1 203.23 269.90 36.06 o 26 2 1 57.60 96.47 50.33 o 28 2 1 69.48 18.22 26.90 o -27 3 1 100.90 140.92 41.97 o -25 3 1 91.86 53.91 30.85 o -23 3 1 43.02 78.29 26.19 o -21 3 1 92.04 85.83 27.19 o -19 3 1 43.87 37.34 15.22 o -17 3 1 340.54 297.26 29.18 o -15 3 1 1448.01 1323.40 49.27 o -13 3 1 6020.84 6212.68 114.67 o -11 3 1 1224.29 1180.84 41.53 o -9 3 1 577.66 669.84 31.54 o -7 3 1 284.08 330.39 22.57 o -5 3 1 84.91 56.26 18.37 o -3 3 1 51.11 18.39 11.33 o -1 3 1 1337.93 1396.03 33.90 o 1 3 1 6109.63 5946.57 89.34 o 3 3 1 101.91 116.93 14.57 o 5 3 1 2477.14 2478.65 56.00 o 7 3 1 18.39 19.64 9.74 o 9 3 1 673.26 696.08 53.40 o 11 3 1 83.13 102.64 22.82 o 13 3 1 2106.45 2113.35 74.75 o 15 3 1 1111.98 1170.28 46.80 o 17 3 1 23.95 35.64 15.36 o 19 3 1 192.98 232.87 28.59 o 21 3 1 0.02 16.60 15.79 o 23 3 1 1.96 0.16 19.54 o 25 3 1 96.51 160.35 38.88 o 27 3 1 81.15 28.09 42.68 o -26 4 1 42.04 58.51 32.90 o -24 4 1 29.55 9.81 20.68 o -22 4 1 2.55 7.16 19.65 o -20 4 1 604.41 566.36 44.49 o -18 4 1 7.88 25.84 17.29 o -16 4 1 1235.12 1097.81 50.63 o -14 4 1 1463.79 1602.64 56.99 o -12 4 1 3201.78 3193.40 79.10 o -10 4 1 2524.06 2527.72 67.72 o -8 4 1 582.34 603.48 33.43 o -6 4 1 11.12 0.58 10.81 o -4 4 1 545.61 514.79 30.29 o -2 4 1 2975.84 2976.96 68.68 o 0 4 1 118.30 152.08 16.41 o 2 4 1 13.37 -1.92 7.96 o 4 4 1 2282.40 2487.60 62.01 o 6 4 1 25.65 13.61 10.70 o 8 4 1 6.02 36.33 12.27 o 10 4 1 4.99 4.06 12.53 o 12 4 1 326.21 354.01 37.37 o 14 4 1 876.25 850.53 67.60 o 16 4 1 2197.42 2527.75 74.75 o 18 4 1 169.35 126.18 23.60 o 20 4 1 65.12 128.89 28.02 o 22 4 1 5.86 -0.02 19.42 o 24 4 1 3.98 23.82 28.75 o 26 4 1 118.83 142.86 45.96 o -25 5 1 50.80 1.67 38.79 o -23 5 1 93.26 118.72 39.62 o -21 5 1 3.45 26.33 27.09 o -19 5 1 53.64 34.74 26.38 o -17 5 1 1.55 48.85 20.00 o -15 5 1 254.50 211.07 28.18 o -13 5 1 275.60 327.56 34.18 o -11 5 1 18.14 20.64 16.05 o -9 5 1 0.59 3.75 14.03 o -7 5 1 175.09 152.66 22.21 o -5 5 1 68.56 69.40 16.30 o -3 5 1 1076.28 989.21 44.46 o -1 5 1 50.73 45.97 13.14 o 1 5 1 635.80 547.97 30.03 o 3 5 1 1921.38 1751.86 58.66 o 5 5 1 886.43 972.15 72.59 o 7 5 1 5367.35 5461.48 113.29 o 9 5 1 26.72 35.95 15.21 o 11 5 1 23.69 13.74 14.11 o 13 5 1 19.22 42.56 17.35 o 15 5 1 404.79 466.00 39.38 o 17 5 1 540.59 621.20 45.37 o 19 5 1 149.42 129.30 34.74 o 21 5 1 83.60 115.40 53.67 o 23 5 1 16.68 20.59 27.14 o 25 5 1 0.73 -40.20 26.80 o -22 6 1 97.92 111.51 60.48 o -20 6 1 37.60 51.30 48.66 o -18 6 1 0.10 -8.62 28.64 o -16 6 1 42.12 15.94 20.25 o -14 6 1 6.00 2.07 17.70 o -12 6 1 267.92 311.74 35.25 o -10 6 1 93.74 91.30 23.38 o -8 6 1 17.47 11.32 15.79 o -6 6 1 113.27 85.87 24.53 o -4 6 1 181.13 146.20 23.78 o -2 6 1 338.10 399.77 36.13 o 0 6 1 2.55 12.04 12.39 o 2 6 1 25.42 24.09 16.64 o 4 6 1 16.90 31.12 16.69 o 6 6 1 742.93 724.44 44.44 o 8 6 1 1723.17 1622.41 61.76 o 10 6 1 2019.62 2311.65 88.37 o 12 6 1 1300.60 1223.09 58.31 o 14 6 1 536.02 646.42 67.63 o 16 6 1 224.34 180.71 39.04 o 18 6 1 3.63 16.75 26.56 o 20 6 1 12.90 1.53 38.93 o 22 6 1 33.29 36.57 56.31 o -19 7 1 2.16 -27.25 47.83 o -17 7 1 5.81 -14.74 37.26 o -15 7 1 44.45 57.97 32.00 o -13 7 1 808.53 809.66 56.34 o -11 7 1 796.28 821.62 67.13 o -9 7 1 80.44 79.44 29.25 o -7 7 1 131.17 132.21 26.96 o -5 7 1 97.04 89.93 23.75 o -3 7 1 1913.02 1937.64 73.24 o -1 7 1 455.55 432.18 86.46 o 1 7 1 0.65 -7.69 15.42 o 3 7 1 110.96 77.85 22.78 o 5 7 1 560.08 599.27 46.25 o 7 7 1 574.81 581.83 46.31 o 9 7 1 3.61 15.40 18.13 o 11 7 1 52.93 59.16 29.44 o 13 7 1 131.38 150.31 38.49 o 15 7 1 326.43 241.16 46.95 o 17 7 1 128.87 122.44 42.73 o 19 7 1 0.16 5.01 48.25 o -14 8 1 127.19 169.28 48.71 o -12 8 1 44.64 19.66 35.58 o -10 8 1 10.13 -5.28 28.93 o -8 8 1 7.57 15.19 21.10 o -6 8 1 237.41 293.55 57.57 o -4 8 1 484.77 557.43 50.96 o -2 8 1 412.13 499.37 75.58 o 0 8 1 141.07 144.09 40.05 o 2 8 1 25.24 -26.10 33.99 o 4 8 1 42.01 26.00 19.23 o 6 8 1 248.80 211.76 41.57 o 8 8 1 80.08 58.58 33.00 o 10 8 1 209.51 193.45 46.50 o 12 8 1 60.89 89.10 41.25 o 14 8 1 123.30 116.95 46.02 o -7 9 1 183.08 158.22 70.07 o -5 9 1 29.14 29.89 53.53 o -3 9 1 7.85 -13.62 31.61 o -1 9 1 97.28 74.60 44.01 o 1 9 1 128.67 132.96 46.39 o 3 9 1 44.78 28.89 28.17 o 5 9 1 258.22 334.94 88.29 o 7 9 1 11.11 -55.75 45.60 o -30 0 2 95.42 98.02 61.31 o -28 0 2 113.17 166.29 59.23 o -26 0 2 637.17 776.52 99.13 o -24 0 2 475.14 511.10 79.25 o -22 0 2 1309.74 1286.78 107.47 o -20 0 2 56.46 123.79 28.22 o -18 0 2 343.06 425.07 38.90 o -16 0 2 7219.64 7188.41 152.26 o -14 0 2 87.43 95.18 19.87 o -12 0 2 59.08 152.71 21.24 o -10 0 2 831.30 944.00 37.97 o -8 0 2 20898.70 19505.22 283.16 o -6 0 2 0.46 10.38 7.44 o -4 0 2 1737.05 2234.52 42.71 o 0 0 2 3739.68 3.20 1.95 o 2 0 2 4472.69 4378.53 100.66 o 4 0 2 87993.38 83324.09 1542.05 o 6 0 2 38717.40 39856.36 538.61 o 8 0 2 25851.50 26693.76 379.20 o 10 0 2 898.63 1317.22 47.32 o 12 0 2 14128.12 14681.57 242.62 o 14 0 2 78.14 152.40 25.10 o 16 0 2 166.18 225.91 29.64 o 18 0 2 27.00 33.09 18.10 o 20 0 2 172.32 145.38 30.00 o 22 0 2 1591.98 1723.85 88.71 o 24 0 2 1831.06 1709.23 84.82 o 26 0 2 0.16 6.95 32.12 o 28 0 2 194.85 124.99 50.47 o 30 0 2 31.68 40.18 46.02 o -29 1 2 238.18 279.90 74.73 o -27 1 2 107.17 84.70 35.29 o -25 1 2 340.52 298.62 50.47 o -23 1 2 937.50 793.35 65.28 o -21 1 2 1119.34 1006.24 62.19 o -19 1 2 83.31 110.57 18.46 o -17 1 2 442.14 492.62 28.36 o -15 1 2 105.25 119.32 17.60 o -13 1 2 5236.59 5695.22 86.08 o -11 1 2 69.24 111.33 12.66 o -9 1 2 1251.24 1163.87 29.04 o -7 1 2 3228.18 3348.38 72.48 o -5 1 2 29421.65 28216.77 314.66 o -3 1 2 304.99 225.42 10.96 o -1 1 2 1006.61 1269.63 24.85 o 1 1 2 59.97 58.49 7.17 o 3 1 2 128141.53 120487.62 1577.19 o 5 1 2 105.75 89.56 26.55 o 7 1 2 11594.72 11768.52 186.84 o 9 1 2 753.05 650.82 26.10 o 11 1 2 1497.15 1597.15 44.21 o 13 1 2 2031.78 2099.33 48.26 o 15 1 2 1250.18 1181.49 38.50 o 17 1 2 791.66 837.60 36.70 o 19 1 2 180.55 243.98 24.75 o 21 1 2 383.27 340.67 40.44 o 23 1 2 228.17 240.80 36.14 o 25 1 2 590.75 634.06 99.41 o 27 1 2 67.49 123.55 38.17 o 29 1 2 99.20 130.24 57.00 o -28 2 2 2.30 45.48 32.88 o -26 2 2 185.75 180.08 72.30 o -24 2 2 14.27 1.05 21.13 o -22 2 2 28.94 26.17 17.45 o -20 2 2 1464.36 1373.99 95.70 o -18 2 2 302.60 302.36 25.93 o -16 2 2 1972.45 1938.94 50.90 o -14 2 2 3181.92 3122.23 62.90 o -12 2 2 2375.62 2301.17 57.90 o -10 2 2 2901.98 2639.81 57.55 o -8 2 2 4209.06 4381.90 83.12 o -6 2 2 2920.42 2173.33 46.55 o -4 2 2 2873.20 2768.40 52.23 o -2 2 2 6953.73 6374.39 91.62 o 0 2 2 39.83 60.12 8.42 o 2 2 2 3034.73 2950.43 58.97 o 4 2 2 39743.21 37759.01 567.50 o 6 2 2 8982.69 9285.82 191.52 o 8 2 2 4157.31 3922.24 90.28 o 10 2 2 783.04 859.23 46.37 o 12 2 2 3884.98 4175.42 83.04 o 14 2 2 3.42 2.98 16.53 o 16 2 2 99.82 57.96 16.59 o 18 2 2 92.06 129.12 19.81 o 20 2 2 108.43 78.51 28.26 o 22 2 2 435.87 497.83 36.14 o 24 2 2 1065.28 1151.13 62.57 o 26 2 2 135.30 101.66 29.16 o 28 2 2 0.35 16.02 29.20 o -27 3 2 4.40 14.98 29.34 o -25 3 2 161.53 145.07 39.56 o -23 3 2 143.22 94.44 31.45 o -21 3 2 47.10 44.97 20.90 o -19 3 2 9.35 7.41 15.84 o -17 3 2 607.37 494.81 34.30 o -15 3 2 7480.81 7317.99 177.53 o -13 3 2 2497.07 2310.25 62.34 o -11 3 2 4859.44 4979.14 149.46 o -9 3 2 110.95 172.96 19.07 o -7 3 2 1557.90 1669.52 65.29 o -5 3 2 13204.13 13978.16 186.14 o -3 3 2 1262.54 1099.25 37.25 o -1 3 2 125.34 100.05 11.99 o 1 3 2 7965.62 7501.49 139.69 o 3 3 2 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